
 CHEMBL569089

 59 61  0  0  0  0  0  0  0  0999 V2000
    5.8846    1.7369    1.5051 C   0  0  0  0  0
    6.9625    0.8284    1.0449 N   0  0  0  0  0
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    5.8127   -3.2571   -0.0737 C   0  0  0  0  0
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    7.7199   -3.9592    3.7640 C   0  0  0  0  0
    7.4838   -3.9307    2.3875 C   0  0  0  0  0
    5.1551   -5.5960    0.0056 O   0  0  0  0  0
    7.2058   -0.1844    2.1030 C   0  0  0  0  0
    0.7562    3.3326    3.3484 I   0  0  0  0  0
    5.7165    2.5648    0.7801 H   0  0  0  0  0
    6.1429    2.2021    2.4827 H   0  0  0  0  0
    4.9277    1.1815    1.6258 H   0  0  0  0  0
    8.2785    2.5771    1.3257 H   0  0  0  0  0
    9.1094    1.0102    1.1274 H   0  0  0  0  0
    9.3828    1.9845   -1.0519 H   0  0  0  0  0
    7.6463    2.4905   -1.0882 H   0  0  0  0  0
    8.6192   -0.4156   -0.8060 H   0  0  0  0  0
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    3.9922   -0.7657   -1.1398 H   0  0  0  0  0
    3.7222   -3.3827   -0.8386 H   0  0  0  0  0
    8.2716   -4.3407   -0.2069 H   0  0  0  0  0
    8.1836   -6.5591    1.0531 H   0  0  0  0  0
    9.1621   -6.5396   -0.4356 H   0  0  0  0  0
    6.3105   -7.7034   -0.2565 H   0  0  0  0  0
    7.8465   -8.6173   -0.3187 H   0  0  0  0  0
    8.4122   -7.6446   -2.5287 H   0  0  0  0  0
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    5.3447   -6.2003    4.6896 H   0  0  0  0  0
    7.1369   -4.7954    5.6572 H   0  0  0  0  0
    8.5051   -3.3474    4.1893 H   0  0  0  0  0
    8.1034   -3.2928    1.7761 H   0  0  0  0  0
    4.6989   -5.3388   -0.8302 H   0  0  0  0  0
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    6.2837   -0.7658    2.3258 H   0  0  0  0  0
    7.5306    0.3028    3.0497 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
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M  CHG  2   2   1  27  -1
M  END

>  <Chemical Name>
CHEMBL569089

>  <PubChem CID>
44627957

>  <Formula>
C23H32INO2

>  <Molecular Weight>
481.418000

>  <IUPAC Name>
(S)-cyclohexyl-[5-[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]furan-2-yl]-phenylmethanol;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[N+]1(CCCC1C2=CC=C(O2)C(C3CCCCC3)(C4=CC=CC=C4)O)C.[I-]

>  <Isomeric SMILES>
C[N+]1(CCC[C@H]1C2=CC=C(O2)[C@](C3CCCCC3)(C4=CC=CC=C4)O)C.[I-]

>  <InChI Std. ID>
InChI=1S/C23H32NO2.HI/c1-24(2)17-9-14-20(24)21-15-16-22(26-21)23(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3,5-6,10-11,15-16,19-20,25H,4,7-9,12-14,17H2,1-2H3;1H/q+1;/p-1/t20-,23+;/m0./s1

>  <InChI Key>
BEZNQWHLSZMASN-UULHHVIKSA-M

